6DWM

Structure of Human Cytochrome P450 1A1 with Bergamottin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	65.330, 194.758, 236.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.360 - 2.850
R-factor	0.2052
Rwork	0.204
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8v
RMSD bond length	0.004
RMSD bond angle	0.655
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.360	2.910
High resolution limit [Å]	2.850	2.850
Number of reflections	71615	4361
<I/σ(I)>	8.6	1.7
Completeness [%]	99.7	97.1
Redundancy	6.6	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2 M potassium phosphate dibasic, 20% PEG3350, 15% glycerol